The electrochemical ammonia oxidation reaction (AOR, NH₃ → N₂) can be used in ammonia fuel cells, ammonia decomposition for hydrogen production, and ammonia energy conversion processes. For Pt-based catalysts, AOR typically involves partial dehydrogenation of NH₃ to form NHx intermediates such as *NH₂, *NH, and *N. These intermediates then undergo NHx–NHy coupling to form N–N bonds, and finally, further dehydrogenation to generate N₂. In this Nature Chemistry article, the authors argue that the most challenging step in AOR is the dimerization and bonding process between the NHx intermediates, a process that can be influenced by the spin state of the catalyst surface.

Adding different anions/cations to the electrolyte significantly alters the redox potential of the metal electrode. This Nature Chemistry article points out that this change can be explained by the hard and soft properties of ions and long-range coulombic interactions. The anions and cations surrounding Zn²⁺ themselves also change the stability of Zn²⁺ through their hard and soft acid-base properties, thereby altering the Zn/Zn²⁺ potential.

Under high voltage, fast charging, and low temperature conditions, batteries are primarily limited by the positive electrode CEI: the electrolyte is prone to continuous oxidation and decomposition, and Li⁺ desolvation and charge transfer also slow down. This Nature Energy paper, starting from the molecular structure of lithium salts, breaks the symmetry of the traditional TFSI⁻ anion and designs an asymmetric lithium salt, LiSTFSI. LiSTFSI can be moderately oxidized and electropolymerized on the surface of NMC811 positive electrode to form a bilayer CEI consisting of a LiF inner layer and a negatively charged inorganic polymer outer layer. Theoretical calculations use ESP, HOMO energy levels, molecular dynamics, polymerization reaction energy barriers, and desolvation energy barriers to link "molecular structure—oxidation reaction—CEI composition—interfacial dynamics".

In aqueous zinc-based electrolytes, the Zn anode is prone to hydrogen evolution, corrosion, and dendrite growth. Traditional approaches typically rely on high-concentration salts or co-solvents to regulate the electrolyte bulk, but this reduces ionic conductivity and may introduce cost and safety issues. This Nature Nanotechnology paper proposes a liquid electrolyte interfacial layer (LEI) strategy: adding a small amount of hydrophobic ether additive DEE to a 3 m Zn(OTf)₂ aqueous electrolyte allows it to spontaneously adsorb and aggregate on the Zn surface, forming a hydrophobic liquid interfacial layer. This LEI repels water, allows ion transport, inhibits hydrogen evolution and corrosion, and improves the Zn deposition morphology, while maintaining the high conductivity and non-flammability of the aqueous electrolyte. Theoretical calculations, primarily using molecular geometry (MD), demonstrate that DEE forms micelle-like aggregates in the electrolyte and accumulates on the Zn surface to form the LEI; adsorption energy and coordination analysis further illustrate that DEE exhibits strong interfacial adsorption and weak Zn²⁺ solvation characteristics.

High-rate lithium metal batteries require addressing two key challenges: rapid Li⁺/Li⁰ reaction kinetics and sufficiently stable SEI (Sediment Injection). This Nature Energy paper proposes an asymmetric ether solvent strategy, starting with electrolyte solvent molecule design. Compared to symmetric ether solvents, asymmetric ethers can increase the exchange current density and accelerate Li deposition/stripping kinetics.

⁶Li is an important resource for tritium fusion breeding, but ⁶Li and ⁷Li have almost identical chemical properties, making their separation very difficult. Traditional adsorption separation usually depends on the binding strength of the ligand to the isotope. However, this JACS paper points out that in crown ether modified COFs, the truly preferential adsorption is not the thermodynamically more stable ⁷Li, but rather ⁶Li, which diffuses and desolvates more quickly. The authors constructed an AB15C5 crown ether modified COF and experimentally found that the adsorbed phase was enriched with ⁶Li; theoretical calculations show that AB15C5 has a slight thermodynamic preference for ⁷Li, but ⁶Li has faster diffusion and lower desolvation resistance, thus preferentially occupying adsorption sites.